1209.3175 (A. Latz et al.)

Three dimensional self-learning kinetic Monte Carlo model: Application
to Ag(111)    [PDF]

A. Latz, L. Brendel, D. E. Wolf

The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC (SLKMC) method (Trushin et al., Phys. Rev. B 72, 115401 (2005)) combines the accuracy of rates calculated from a realistic potential with the efficiency of a rate catalog, using a pattern recognition scheme. This work expands the original two dimensional method to three dimensions. The concomitant huge increase of rate calculations on the fly could be avoided by setting up an initial database. It contains exact activation energies calculated for processes gathered from a simpler KMC model. As two representative examples, the model is applied to the diffusion of Ag monolayer islands on Ag(111), and the homoepitaxial growth of Ag on Ag(111) at low temperatures.

View original: http://arxiv.org/abs/1209.3175